element(s):
['C']
AFLOW prototype label:
A_tI8_139_h
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3798', '0.57333668', '0.81976373']
model name:
Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.81976373 0.81976373 0.        ]]
spacegroup =  139
cell =  [[4.3798, 0, 0], [0, 4.3798, 0], [0, 0, 2.5111]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:16:43      -54.568018        4.7665
BFGS:    1 17:16:43      -55.092878        0.8346
BFGS:    2 17:16:43      -55.136990        0.5113
BFGS:    3 17:16:43      -55.164237        0.1746
BFGS:    4 17:16:43      -55.165514        0.1727
BFGS:    5 17:16:43      -55.168350        0.1456
BFGS:    6 17:16:43      -55.172429        0.0971
BFGS:    7 17:16:43      -55.173438        0.1114
BFGS:    8 17:16:43      -55.173894        0.1025
BFGS:    9 17:16:43      -55.174134        0.0867
BFGS:   10 17:16:44      -55.174545        0.0528
BFGS:   11 17:16:44      -55.174963        0.0479
BFGS:   12 17:16:44      -55.175200        0.0234
BFGS:   13 17:16:44      -55.175244        0.0045
BFGS:   14 17:16:44      -55.175247        0.0006
BFGS:   15 17:16:44      -55.175247        0.0000
BFGS:   16 17:16:44      -55.175247        0.0000
BFGS:   17 17:16:44      -55.175247        0.0000
BFGS:   18 17:16:44      -55.175247        0.0000
BFGS:   19 17:16:44      -55.175247        0.0000
Minimization converged after 19 steps.
Maximum force component: 4.038459122280374e-09 eV/Angstrom
Maximum stress component: 4.755587840100455e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[8.14020209e-01 8.14020209e-01 1.54149880e-33]
 [1.85979791e-01 1.85979791e-01 0.00000000e+00]
 [1.85979791e-01 8.14020209e-01 1.54149880e-33]
 [8.14020209e-01 1.85979791e-01 0.00000000e+00]
 [3.14020209e-01 3.14020209e-01 5.00000000e-01]
 [6.85979791e-01 6.85979791e-01 5.00000000e-01]
 [6.85979791e-01 3.14020209e-01 5.00000000e-01]
 [3.14020209e-01 6.85979791e-01 5.00000000e-01]]
cellpar =  Cell([[4.426803180248073, -2.7051651971635456e-36, 5.9854109797246e-35], [-4.578076058238096e-36, 4.426803180248072, 5.9826131664221894e-18], [7.636110840656894e-33, 3.402204516993601e-18, 2.498775788879947]])
forces =  [[ 4.03845912e-09  4.03845912e-09  5.45776931e-27]
 [-4.03845912e-09 -4.03845912e-09 -5.45772311e-27]
 [-4.03845912e-09  4.03845912e-09  5.45769231e-27]
 [ 4.03845912e-09 -4.03845912e-09 -5.45776931e-27]
 [ 4.03845912e-09  4.03845912e-09  5.45766151e-27]
 [-4.03845912e-09 -4.03845912e-09 -5.45766151e-27]
 [-4.03845912e-09  4.03845912e-09  5.45776931e-27]
 [ 4.03845912e-09 -4.03845912e-09 -5.45776931e-27]]
stress =  [ 4.75558784e-10  4.75558784e-10 -9.02587636e-11 -4.36438151e-27
 -1.11430212e-33 -5.38810653e-50]
energy per atom =  -6.89690591463604
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0